N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide

C30H34Cl3N6O4+ — CID 174112816

IUPACN-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(c4c(Cl)cc(Cl)cc4Cl)[NH+]=C3C)C2=O)c(NC(=O)CCN(C)N(C)C)c1
InChIInChI=1S/C30H33Cl3N6O4/c1-7-38(8-2)18-9-10-19(22(15-18)34-23(40)11-12-37(6)36(4)5)25-28(41)26(29(25)42)24-16(3)35-39(30(24)43)27-20(32)13-17(31)14-21(27)33/h9-10,13-15,41H,7-8,11-12H2,1-6H3,(H,34,40)/p+1
InChIKeyHMTRJUNCRMVTTI-UHFFFAOYSA-O
MW649.00 g/mol
LogP3.88
Rot. Bonds10

About N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide

N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide (PubChem CID 174112816) has the molecular formula C30H34Cl3N6O4+ and a molecular weight of 649.00 g/mol. Its IUPAC name is N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide.

Molecular Properties

Compound NameN-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide
PubChem CID174112816
Molecular FormulaC30H34Cl3N6O4+
Molecular Weight649.00 g/mol
Exact Mass647.17
IUPAC NameN-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(c4c(Cl)cc(Cl)cc4Cl)[NH+]=C3C)C2=O)c(NC(=O)CCN(C)N(C)C)c1
InChIInChI=1S/C30H33Cl3N6O4/c1-7-38(8-2)18-9-10-19(22(15-18)34-23(40)11-12-37(6)36(4)5)25-28(41)26(29(25)42)24-16(3)35-39(30(24)43)27-20(32)13-17(31)14-21(27)33/h9-10,13-15,41H,7-8,11-12H2,1-6H3,(H,34,40)/p+1
InChIKeyHMTRJUNCRMVTTI-UHFFFAOYSA-O
XLogP3.88
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.00
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
CID 157159004
N-[2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 154595519
N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 154595441
N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide
CID 155648604
2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 162287767
N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 162284395
2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 154595565
N-(2,4-dichlorophenyl)-3-(N-ethylanilino)propanamide
CID 109036579
N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 162284407
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide
CID 101202553
N-[4-(diethylamino)-2-methylphenyl]-3-(4-fluoro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202834

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide?
The IUPAC name of N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide (CID 174112816) is N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide.
What is the SMILES notation for N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide?
The canonical SMILES for N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide is CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(c4c(Cl)cc(Cl)cc4Cl)[NH+]=C3C)C2=O)c(NC(=O)CCN(C)N(C)C)c1.
What is the InChIKey of N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide?
The InChIKey is HMTRJUNCRMVTTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33Cl3N6O4/c1-7-38(8-2)18-9-10-19(22(15-18)34-23(40)11-12-37(6)36(4)5)25-28(41)26(29(25)42)24-16(3)35-39(30(24)43)27-20(32)13-17(31)14-21(27)33/h9-10,13-15,41H,7-8,11-12H2,1-6H3,(H,34,40)/p+1.
What are the key properties of N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide?
N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide has a molecular weight of 649.00 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)-2-[2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-2-ium-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]-3-[dimethylamino(methyl)amino]propanamide is sourced from PubChem (CID 174112816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).